3-hydroxy-1-[(4-methylphenyl)methyl]-3-[2-oxo-2-(4-pentylphenyl)ethyl]indol-2-one

C29H31NO3 — CID 163207332

IUPAC3-hydroxy-1-[(4-methylphenyl)methyl]-3-[2-oxo-2-(4-pentylphenyl)ethyl]indol-2-one
SMILESCCCCCc1ccc(C(=O)CC2(O)C(=O)N(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIInChI=1S/C29H31NO3/c1-3-4-5-8-22-15-17-24(18-16-22)27(31)19-29(33)25-9-6-7-10-26(25)30(28(29)32)20-23-13-11-21(2)12-14-23/h6-7,9-18,33H,3-5,8,19-20H2,1-2H3
InChIKeyWPROEXYLDGWYAW-UHFFFAOYSA-N
MW441.57 g/mol
LogP5.74
Rot. Bonds9

About 3-hydroxy-1-[(4-methylphenyl)methyl]-3-[2-oxo-2-(4-pentylphenyl)ethyl]indol-2-one

3-hydroxy-1-[(4-methylphenyl)methyl]-3-[2-oxo-2-(4-pentylphenyl)ethyl]indol-2-one (PubChem CID 163207332) has the molecular formula C29H31NO3 and a molecular weight of 441.57 g/mol. Its IUPAC name is 3-hydroxy-1-[(4-methylphenyl)methyl]-3-[2-oxo-2-(4-pentylphenyl)ethyl]indol-2-one.

Molecular Properties

Compound Name3-hydroxy-1-[(4-methylphenyl)methyl]-3-[2-oxo-2-(4-pentylphenyl)ethyl]indol-2-one
PubChem CID163207332
Molecular FormulaC29H31NO3
Molecular Weight441.57 g/mol
Exact Mass441.23
IUPAC Name3-hydroxy-1-[(4-methylphenyl)methyl]-3-[2-oxo-2-(4-pentylphenyl)ethyl]indol-2-one
SMILESCCCCCc1ccc(C(=O)CC2(O)C(=O)N(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIInChI=1S/C29H31NO3/c1-3-4-5-8-22-15-17-24(18-16-22)27(31)19-29(33)25-9-6-7-10-26(25)30(28(29)32)20-23-13-11-21(2)12-14-23/h6-7,9-18,33H,3-5,8,19-20H2,1-2H3
InChIKeyWPROEXYLDGWYAW-UHFFFAOYSA-N
XLogP5.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-[2-(4-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 175205314
(3R)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357344
(3S)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357342
3-hydroxy-3-[2-oxo-2-(4-pentylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one
CID 163207336
(3R)-1-[(4-bromophenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 1425799
3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 3747127
(3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-(2-oxo-2-pyridin-4-ylethyl)indol-2-one
CID 7270821
(3R)-3-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 7106531
(3S)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one
CID 1425734
1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one
CID 17077718
1-[(3-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 45259055
(3R)-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one
CID 40875468

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[(4-methylphenyl)methyl]-3-[2-oxo-2-(4-pentylphenyl)ethyl]indol-2-one?
The IUPAC name of 3-hydroxy-1-[(4-methylphenyl)methyl]-3-[2-oxo-2-(4-pentylphenyl)ethyl]indol-2-one (CID 163207332) is 3-hydroxy-1-[(4-methylphenyl)methyl]-3-[2-oxo-2-(4-pentylphenyl)ethyl]indol-2-one.
What is the SMILES notation for 3-hydroxy-1-[(4-methylphenyl)methyl]-3-[2-oxo-2-(4-pentylphenyl)ethyl]indol-2-one?
The canonical SMILES for 3-hydroxy-1-[(4-methylphenyl)methyl]-3-[2-oxo-2-(4-pentylphenyl)ethyl]indol-2-one is CCCCCc1ccc(C(=O)CC2(O)C(=O)N(Cc3ccc(C)cc3)c3ccccc32)cc1.
What is the InChIKey of 3-hydroxy-1-[(4-methylphenyl)methyl]-3-[2-oxo-2-(4-pentylphenyl)ethyl]indol-2-one?
The InChIKey is WPROEXYLDGWYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO3/c1-3-4-5-8-22-15-17-24(18-16-22)27(31)19-29(33)25-9-6-7-10-26(25)30(28(29)32)20-23-13-11-21(2)12-14-23/h6-7,9-18,33H,3-5,8,19-20H2,1-2H3.
What are the key properties of 3-hydroxy-1-[(4-methylphenyl)methyl]-3-[2-oxo-2-(4-pentylphenyl)ethyl]indol-2-one?
3-hydroxy-1-[(4-methylphenyl)methyl]-3-[2-oxo-2-(4-pentylphenyl)ethyl]indol-2-one has a molecular weight of 441.57 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[(4-methylphenyl)methyl]-3-[2-oxo-2-(4-pentylphenyl)ethyl]indol-2-one is sourced from PubChem (CID 163207332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).